============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 1 rings ring int. center anis. iso. PHE 21 1.000 -4.670 -7.545 0.709 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dxzA14 PRO 236 HB2 -0.00 -0.03 -0.08 -0.04 2.28 2.13 1dxzA14 PRO 236 HB3 -0.00 0.02 0.05 -0.04 2.02 2.05 1dxzA14 PRO 236 HG2 -0.00 -0.05 0.05 -0.04 2.03 1.99 1dxzA14 PRO 236 HG3 -0.00 0.04 0.04 -0.04 2.03 2.07 1dxzA14 PRO 236 HD2 -0.00 -0.07 0.11 -0.04 3.68 3.68 1dxzA14 PRO 236 HD3 -0.00 0.05 0.06 -0.04 3.65 3.71 1dxzA14 PRO 236 HA -0.00 -0.01 0.21 -0.51 4.44 4.13 1dxzA14 THR 237 H -0.00 0.16 0.11 -0.55 8.28 8.00 1dxzA14 THR 237 HA -0.00 0.07 0.50 -0.75 4.39 4.21 1dxzA14 THR 237 HB 0.00 0.03 0.08 -0.04 4.32 4.38 1dxzA14 THR 237 HG23 0.00 -0.06 0.02 -0.04 1.22 1.15 1dxzA14 ASP 238 H -0.00 0.06 0.14 -0.55 8.40 8.05 1dxzA14 ASP 238 HA 0.00 0.33 0.68 -0.75 4.63 4.88 1dxzA14 ASP 238 HB2 -0.00 0.09 0.11 -0.04 2.71 2.87 1dxzA14 ASP 238 HB3 0.00 -0.25 0.16 -0.04 2.70 2.57 1dxzA14 SER 239 H 0.00 0.11 -0.52 -0.55 8.46 7.50 1dxzA14 SER 239 HA 0.00 0.07 0.25 -0.75 4.49 4.06 1dxzA14 SER 239 HB2 0.00 0.04 -0.18 -0.04 3.95 3.78 1dxzA14 SER 239 HB3 0.00 0.17 0.10 -0.04 3.93 4.15 1dxzA14 GLY 240 H 0.00 0.00 -0.19 -0.55 8.43 7.70 1dxzA14 GLY 240 HA2 0.00 0.16 0.53 -0.51 4.01 4.19 1dxzA14 GLY 240 HA3 0.00 0.12 0.37 -0.51 4.01 3.99 1dxzA14 GLU 241 H 0.00 0.32 -0.23 -0.55 8.60 8.14 1dxzA14 GLU 241 HA -0.00 0.15 0.38 -0.75 4.29 4.06 1dxzA14 GLU 241 HB2 0.00 -0.02 -0.29 -0.04 2.09 1.74 1dxzA14 GLU 241 HB3 -0.00 0.09 0.23 -0.04 1.99 2.27 1dxzA14 GLU 241 HG2 -0.00 0.10 0.05 -0.04 2.34 2.45 1dxzA14 GLU 241 HG3 -0.00 -0.17 0.10 -0.04 2.34 2.23 1dxzA14 LYS 242 H 0.00 0.59 0.47 -0.55 8.42 8.93 1dxzA14 LYS 242 HA 0.00 0.14 0.44 -0.75 4.32 4.14 1dxzA14 LYS 242 HB2 0.00 0.04 0.15 -0.04 1.87 2.02 1dxzA14 LYS 242 HB3 0.00 0.03 0.17 -0.04 1.79 1.95 1dxzA14 LYS 242 HG2 0.00 -0.00 -0.14 -0.04 1.46 1.28 1dxzA14 LYS 242 HG3 0.00 0.02 0.06 -0.04 1.46 1.50 1dxzA14 LYS 242 HD2 0.00 0.01 0.02 -0.04 1.69 1.68 1dxzA14 LYS 242 HD3 0.00 0.03 -0.00 -0.04 1.68 1.66 1dxzA14 LYS 242 HE2 0.00 0.01 0.02 -0.04 2.99 2.98 1dxzA14 LYS 242 HE3 0.00 -0.02 0.03 -0.04 2.99 2.97 1dxzA14 MET 243 H 0.00 0.28 -0.13 -0.55 8.47 8.07 1dxzA14 MET 243 HA 0.00 0.14 0.51 -0.75 4.52 4.41 1dxzA14 MET 243 HB2 0.00 -0.07 0.10 -0.04 2.15 2.14 1dxzA14 MET 243 HB3 0.00 0.08 0.00 -0.04 2.03 2.08 1dxzA14 MET 243 HG2 0.00 -0.04 0.07 -0.04 2.63 2.62 1dxzA14 MET 243 HG3 0.00 0.06 0.06 -0.04 2.56 2.64 1dxzA14 MET 243 HE3 0.00 0.02 0.02 -0.04 2.10 2.09 1dxzA14 THR 244 H 0.00 -0.06 -0.60 -0.55 8.28 7.07 1dxzA14 THR 244 HA 0.00 0.10 0.35 -0.75 4.39 4.09 1dxzA14 THR 244 HB 0.00 -0.02 -0.03 -0.04 4.32 4.24 1dxzA14 THR 244 HG23 0.00 0.05 0.02 -0.04 1.22 1.24 1dxzA14 LEU 245 H 0.00 0.33 -0.51 -0.55 8.37 7.64 1dxzA14 LEU 245 HA -0.00 0.05 0.47 -0.75 4.35 4.11 1dxzA14 LEU 245 HB2 0.00 0.15 0.24 -0.04 1.64 1.99 1dxzA14 LEU 245 HB3 0.00 0.01 -0.01 -0.04 1.64 1.60 1dxzA14 LEU 245 HG -0.00 -0.02 0.02 -0.04 1.64 1.59 1dxzA14 LEU 245 HD13 -0.00 -0.01 0.03 -0.04 0.93 0.91 1dxzA14 LEU 245 HD23 -0.00 0.00 -0.00 -0.04 0.89 0.85 1dxzA14 SER 246 H 0.00 0.34 -0.29 -0.55 8.46 7.97 1dxzA14 SER 246 HA 0.00 0.04 0.46 -0.75 4.49 4.24 1dxzA14 SER 246 HB2 0.00 0.04 0.19 -0.04 3.95 4.15 1dxzA14 SER 246 HB3 0.00 0.10 0.17 -0.04 3.93 4.17 1dxzA14 ILE 247 H 0.00 0.54 -0.09 -0.55 8.25 8.16 1dxzA14 ILE 247 HA 0.01 -0.01 0.33 -0.75 4.18 3.76 1dxzA14 ILE 247 HB 0.00 0.07 0.16 -0.04 1.89 2.08 1dxzA14 ILE 247 HG12 0.00 -0.03 0.02 -0.04 1.49 1.44 1dxzA14 ILE 247 HG13 0.00 0.19 0.02 -0.04 1.21 1.38 1dxzA14 ILE 247 HG23 0.01 0.00 -0.08 -0.04 0.93 0.81 1dxzA14 ILE 247 HD13 0.00 0.00 -0.02 -0.04 0.88 0.83 1dxzA14 SER 248 H 0.00 0.67 -0.17 -0.55 8.46 8.42 1dxzA14 SER 248 HA 0.00 -0.02 0.31 -0.75 4.49 4.03 1dxzA14 SER 248 HB2 -0.00 -0.05 0.09 -0.04 3.95 3.95 1dxzA14 SER 248 HB3 0.00 0.09 0.14 -0.04 3.93 4.13 1dxzA14 VAL 249 H 0.00 0.32 -0.73 -0.55 8.24 7.28 1dxzA14 VAL 249 HA 0.00 0.08 0.58 -0.75 4.13 4.03 1dxzA14 VAL 249 HB 0.00 0.13 0.28 -0.04 2.12 2.50 1dxzA14 VAL 249 HG13 0.01 -0.02 -0.07 -0.04 0.97 0.85 1dxzA14 VAL 249 HG23 -0.00 0.03 0.02 -0.04 0.95 0.96 1dxzA14 LEU 250 H 0.01 0.71 0.23 -0.55 8.37 8.77 1dxzA14 LEU 250 HA 0.02 0.03 0.28 -0.75 4.35 3.94 1dxzA14 LEU 250 HB2 0.01 0.05 0.13 -0.04 1.64 1.79 1dxzA14 LEU 250 HB3 0.02 -0.01 0.04 -0.04 1.64 1.64 1dxzA14 LEU 250 HG 0.01 -0.01 0.06 -0.04 1.64 1.65 1dxzA14 LEU 250 HD13 0.01 0.02 0.08 -0.04 0.93 0.99 1dxzA14 LEU 250 HD23 0.01 -0.00 0.01 -0.04 0.89 0.87 1dxzA14 LEU 251 H 0.01 0.67 -0.16 -0.55 8.37 8.35 1dxzA14 LEU 251 HA 0.02 0.02 0.32 -0.75 4.35 3.96 1dxzA14 LEU 251 HB2 0.01 -0.04 0.12 -0.04 1.64 1.69 1dxzA14 LEU 251 HB3 0.01 0.08 0.03 -0.04 1.64 1.72 1dxzA14 LEU 251 HG 0.01 -0.01 -0.03 -0.04 1.64 1.58 1dxzA14 LEU 251 HD13 0.02 -0.01 -0.21 -0.04 0.93 0.69 1dxzA14 LEU 251 HD23 0.01 -0.02 0.03 -0.04 0.89 0.88 1dxzA14 SER 252 H 0.02 0.37 -0.22 -0.55 8.46 8.09 1dxzA14 SER 252 HA 0.03 0.00 0.52 -0.75 4.49 4.29 1dxzA14 SER 252 HB2 -0.00 -0.07 0.12 -0.04 3.95 3.95 1dxzA14 SER 252 HB3 0.00 0.06 0.20 -0.04 3.93 4.16 1dxzA14 LEU 253 H 0.04 0.50 -0.39 -0.55 8.37 7.97 1dxzA14 LEU 253 HA 0.16 0.04 0.56 -0.75 4.35 4.36 1dxzA14 LEU 253 HB2 0.05 0.15 0.06 -0.04 1.64 1.86 1dxzA14 LEU 253 HB3 0.06 0.06 0.08 -0.04 1.64 1.80 1dxzA14 LEU 253 HG 0.06 -0.02 -0.01 -0.04 1.64 1.63 1dxzA14 LEU 253 HD13 0.15 -0.02 0.03 -0.04 0.93 1.05 1dxzA14 LEU 253 HD23 0.08 -0.00 0.01 -0.04 0.89 0.93 1dxzA14 THR 254 H 0.05 0.48 -0.09 -0.55 8.28 8.17 1dxzA14 THR 254 HA 0.03 0.04 0.50 -0.75 4.39 4.21 1dxzA14 THR 254 HB 0.03 0.04 0.18 -0.04 4.32 4.53 1dxzA14 THR 254 HG23 0.01 -0.02 -0.01 -0.04 1.22 1.16 1dxzA14 VAL 255 H 0.06 0.68 -0.01 -0.55 8.24 8.42 1dxzA14 VAL 255 HA 0.03 0.07 0.62 -0.75 4.13 4.10 1dxzA14 VAL 255 HB 0.06 0.07 0.20 -0.04 2.12 2.41 1dxzA14 VAL 255 HG13 0.05 -0.00 -0.08 -0.04 0.97 0.89 1dxzA14 VAL 255 HG23 0.03 0.02 0.03 -0.04 0.95 0.99 1dxzA14 PHE 256 H 0.19 0.46 -0.24 -0.55 8.34 8.20 1dxzA14 PHE 256 HA 0.00 0.03 0.55 -0.75 4.62 4.45 1dxzA14 PHE 256 HB2 0.00 0.08 0.19 -0.04 3.15 3.38 1dxzA14 PHE 256 HB3 0.00 0.11 0.20 -0.04 3.06 3.33 1dxzA14 PHE 256 HD2 0.00 0.01 0.04 -0.04 7.28 7.29 1dxzA14 PHE 256 HE2 0.00 -0.01 -0.01 -0.04 7.38 7.33 1dxzA14 PHE 256 HZ 0.00 -0.00 -0.01 -0.04 7.32 7.27 1dxzA14 LEU 257 H 0.06 0.37 -0.36 -0.55 8.37 7.89 1dxzA14 LEU 257 HA -0.23 0.04 0.55 -0.75 4.35 3.95 1dxzA14 LEU 257 HB2 -0.01 0.14 0.17 -0.04 1.64 1.90 1dxzA14 LEU 257 HB3 -0.01 0.06 0.19 -0.04 1.64 1.84 1dxzA14 LEU 257 HG -0.05 -0.03 -0.05 -0.04 1.64 1.47 1dxzA14 LEU 257 HD13 -0.06 -0.01 0.04 -0.04 0.93 0.86 1dxzA14 LEU 257 HD23 -0.01 -0.01 -0.01 -0.04 0.89 0.83 1dxzA14 LEU 258 H -0.02 0.45 -0.31 -0.55 8.37 7.95 1dxzA14 LEU 258 HA -0.03 0.03 0.49 -0.75 4.35 4.08 1dxzA14 LEU 258 HB2 0.00 0.22 0.29 -0.04 1.64 2.11 1dxzA14 LEU 258 HB3 -0.00 0.06 0.12 -0.04 1.64 1.78 1dxzA14 LEU 258 HG -0.01 -0.02 0.05 -0.04 1.64 1.63 1dxzA14 LEU 258 HD13 0.00 -0.01 0.01 -0.04 0.93 0.89 1dxzA14 LEU 258 HD23 -0.01 -0.01 -0.04 -0.04 0.89 0.78 1dxzA14 VAL 259 H -0.03 0.66 -0.11 -0.55 8.24 8.21 1dxzA14 VAL 259 HA -0.02 0.02 0.40 -0.75 4.13 3.78 1dxzA14 VAL 259 HB -0.01 0.11 0.21 -0.04 2.12 2.39 1dxzA14 VAL 259 HG13 0.01 -0.01 -0.10 -0.04 0.97 0.83 1dxzA14 VAL 259 HG23 0.05 0.04 0.07 -0.04 0.95 1.07 1dxzA14 ILE 260 H -0.22 0.41 -0.48 -0.55 8.25 7.40 1dxzA14 ILE 260 HA -0.16 0.01 0.38 -0.75 4.18 3.66 1dxzA14 ILE 260 HB -0.29 0.11 0.24 -0.04 1.89 1.90 1dxzA14 ILE 260 HG12 -0.33 -0.06 0.04 -0.04 1.49 1.09 1dxzA14 ILE 260 HG13 -0.78 0.14 0.09 -0.04 1.21 0.62 1dxzA14 ILE 260 HG23 -0.13 -0.02 -0.08 -0.04 0.93 0.66 1dxzA14 ILE 260 HD13 -0.64 -0.03 -0.02 -0.04 0.88 0.16 1dxzA14 VAL 261 H -0.09 0.53 -0.20 -0.55 8.24 7.93 1dxzA14 VAL 261 HA -0.05 -0.01 0.39 -0.75 4.13 3.71 1dxzA14 VAL 261 HB -0.04 0.08 0.21 -0.04 2.12 2.32 1dxzA14 VAL 261 HG13 -0.02 -0.02 -0.02 -0.04 0.97 0.87 1dxzA14 VAL 261 HG23 -0.05 0.02 0.04 -0.04 0.95 0.92 1dxzA14 GLU 262 H -0.05 0.35 -0.53 -0.55 8.60 7.83 1dxzA14 GLU 262 HA -0.02 0.07 0.61 -0.75 4.29 4.19 1dxzA14 GLU 262 HB2 -0.02 0.13 0.16 -0.04 2.09 2.31 1dxzA14 GLU 262 HB3 -0.01 -0.06 -0.00 -0.04 1.99 1.87 1dxzA14 GLU 262 HG2 -0.01 -0.03 -0.00 -0.04 2.34 2.25 1dxzA14 GLU 262 HG3 -0.02 0.11 -0.06 -0.04 2.34 2.33 1dxzA14 LEU 263 H -0.04 0.35 -0.11 -0.55 8.37 8.02 1dxzA14 LEU 263 HA -0.02 0.09 0.39 -0.75 4.35 4.06 1dxzA14 LEU 263 HB2 -0.04 0.13 0.16 -0.04 1.64 1.85 1dxzA14 LEU 263 HB3 -0.02 -0.05 -0.01 -0.04 1.64 1.51 1dxzA14 LEU 263 HG -0.01 -0.01 -0.00 -0.04 1.64 1.57 1dxzA14 LEU 263 HD13 -0.01 0.03 -0.09 -0.04 0.93 0.82 1dxzA14 LEU 263 HD23 -0.00 -0.02 -0.03 -0.04 0.89 0.80 1dxzA14 ILE 264 H -0.04 0.49 -0.09 -0.55 8.25 8.06 1dxzA14 ILE 264 HA -0.03 -0.02 0.39 -0.75 4.18 3.77 1dxzA14 ILE 264 HB -0.04 0.10 0.16 -0.04 1.89 2.08 1dxzA14 ILE 264 HG12 -0.06 0.02 0.08 -0.04 1.49 1.49 1dxzA14 ILE 264 HG13 -0.05 -0.07 -0.05 -0.04 1.21 1.00 1dxzA14 ILE 264 HG23 -0.02 -0.02 -0.13 -0.04 0.93 0.72 1dxzA14 ILE 264 HD13 -0.03 -0.03 0.03 -0.04 0.88 0.81 1dxzA14 PRO 265 HA -0.01 0.08 0.46 -0.51 4.44 4.46 1dxzA14 PRO 265 HB2 -0.01 0.01 0.10 -0.04 2.28 2.33 1dxzA14 PRO 265 HB3 -0.01 -0.05 0.10 -0.04 2.02 2.02 1dxzA14 PRO 265 HG2 -0.02 0.07 0.02 -0.04 2.03 2.07 1dxzA14 PRO 265 HG3 -0.02 0.01 0.12 -0.04 2.03 2.10 1dxzA14 PRO 265 HD2 -0.02 -0.03 -1.01 -0.04 3.68 2.58 1dxzA14 PRO 265 HD3 -0.03 0.03 0.03 -0.04 3.65 3.64 1dxzA14 SER 266 H -0.01 0.16 -1.31 -0.55 8.46 6.75 1dxzA14 SER 266 HA -0.01 0.11 0.81 -0.75 4.49 4.65 1dxzA14 SER 266 HB2 -0.01 -0.10 0.13 -0.04 3.95 3.92 1dxzA14 SER 266 HB3 -0.01 0.15 0.05 -0.04 3.93 4.08 1dxzA14 THR 267 H -0.01 0.31 -0.18 -0.55 8.28 7.84 1dxzA14 THR 267 HA -0.01 0.11 0.59 -0.75 4.39 4.34 1dxzA14 THR 267 HB -0.01 0.16 0.23 -0.04 4.32 4.65 1dxzA14 THR 267 HG23 -0.01 -0.03 0.07 -0.04 1.22 1.22